CID 2781329

3,4-diaminocyclobut-3-ene-1,2-dione

Structural Information

Molecular Formula
C4H4N2O2
SMILES
C1(=C(C(=O)C1=O)N)N
InChI
InChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h5-6H2
InChIKey
WUACDRFRFTWMHE-UHFFFAOYSA-N
Compound name
3,4-diaminocyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

694
Patents

112.027275 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.03455 121.1
[M+Na]+ 135.01649 127.5
[M+NH4]+ 130.06110 124.5
[M+K]+ 150.99043 125.5
[M-H]- 111.02000 119.7
[M+Na-2H]- 133.00194 123.5
[M]+ 112.02673 120.1
[M]- 112.02782 120.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe